Lista de obras - Jeffry D. Madura - Dominio Público Uruguay

Accelerated molecular dynamics and protein conformational change: a theoretical and practical guide using a membrane embedded model neurotransmitter transporter

artículo científico publicado en 2015

An introduction to simulation and visualization of biological systems at multiple scales: a summer training program for interdisciplinary research

artículo científico publicado en 2006

Benchmarking docking and scoring protocol for the identification of potential acetylcholinesterase inhibitors

artículo científico publicado en 2010

CoMFA 3D-QSAR Analysis of HIV-1 RT Nonnucleoside Inhibitors, TIBO Derivatives Based on Docking Conformation and Alignment

article

Computational and Experimental Determination of the α-Helix Unfolding Reaction Coordinate†

scientific article published on 12 January 2008

Conformational Free-Energy Landscapes for a Peptide in Saline Environments ⬇️

artículo científico publicado el 18 de diciembre de 2012

Contributors

Design, synthesis, and testing of an 6-O-linked series of benzimidazole based inhibitors of CDK5/p25.

artículo científico publicado en 2010

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

artículo científico publicado en 2004

Discovery of novel selective serotonin reuptake inhibitors through development of a protein-based pharmacophore.

artículo científico publicado en 2011

Discovery of novel-scaffold monoamine transporter ligands via in silico screening with the S1 pocket of the serotonin transporter

artículo científico publicado en 2014

Docking of non-nucleoside inhibitors: neotripterifordin and its derivatives to HIV-1 reverse transcriptase

artículo científico publicado en 2002

Docking of sulfonamides to carbonic anhydrase II and IV.

artículo científico publicado en 2000

Dopamine transporter comparative molecular modeling and binding site prediction using the LeuT(Aa) leucine transporter as a template

artículo científico publicado en 2008

Effect of a bound non-nucleoside RT inhibitor on the dynamics of wild-type and mutant HIV-1 reverse transcriptase

artículo científico publicado en 2005

Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian Dynamics program

article

Exploring the Physicochemical Properties of Oxime-Reactivation Therapeutics for Cyclosarin, Sarin, Tabun, and VX Inactivated Acetylcholinesterase

artículo científico publicado en 2014

Family 18 chitolectins: comparison of MGP40 and HUMGP39

artículo científico publicado en 2007

Global transitions of proteins explored by a multiscale hybrid methodology: application to adenylate kinase

artículo científico publicado en 2013

HIV-1 RT nonnucleoside inhibitors and their interaction with RT for antiviral drug development.

artículo científico publicado en 2006

Identification of a novel selective serotonin reuptake inhibitor by coupling monoamine transporter-based virtual screening and rational molecular hybridization

artículo científico publicado en 2011

Insights from molecular dynamics: the binding site of cocaine in the dopamine transporter and permeation pathways of substrates in the leucine and dopamine transporters.

artículo científico publicado en 2012

Interaction of the phospholipid head group with representative quartz and aluminosilicate structures: an ab initio study

artículo científico publicado en 2008

Kinetic and docking studies of the interaction of quinones with the quinone reductase active site

artículo científico publicado en 2003

Kinetic and mechanistic studies of prolyl oligopeptidase from the hyperthermophile Pyrococcus furiosus

artículo científico publicado en 2001

LeuT conformational sampling utilizing accelerated molecular dynamics and principal component analysis

artículo científico publicado en 2012

Mechanisms underlying taurine-mediated alterations in membrane function

artículo científico publicado en 1995

Molecular dynamics of HIV-1 reverse transcriptase indicates increased flexibility upon DNA binding

artículo científico publicado en 2001

Molecular dynamics of leucine and dopamine transporter proteins in a model cell membrane lipid bilayer

artículo científico publicado en 2010

Monoamine transporter structure, function, dynamics, and drug discovery: a computational perspective.

artículo científico publicado en 2012

New design strategies for antidepressant drugs.

artículo científico publicado en 2013

Receptor-Based Discovery of a Plasmalemmal Monoamine Transporter Inhibitor via High Throughput Docking and Pharmacophore Modeling

artículo científico publicado en 2010

Receptor-based modeling and 3D-QSAR for a quantitative production of the butyrylcholinesterase inhibitors based on genetic algorithm.

artículo científico publicado en 2008

Relative free energy of binding and binding mode calculations of HIV-1 RT inhibitors based on dock-MM-PB/GS

article

Salt dependence of an alpha-helical peptide folding energy landscapes

artículo científico publicado en 2009

Scanning electron microscopy and molecular modeling of inhibition of calcium oxalate monohydrate crystal growth by citrate and phosphocitrate

artículo científico publicado en 1995

Sodium perchlorate effects on the helical stability of a mainly alanine peptide

artículo científico publicado en 2010

Solubility of simple, nonpolar compounds in TIP4P-Ew

artículo científico publicado en 2006

Solution Structural Ensembles of Substrate-Free Cytochrome P450 cam

artículo científico publicado en 2012

Structural and dynamic implications of an effector-induced backbone amide cis-trans isomerization in cytochrome P450cam

artículo científico publicado en 2009

Structure modeling, ligand binding, and binding affinity calculation (LR-MM-PBSA) of human heparanase for inhibition and drug design

article

Structure of aqueous sodium perchlorate solutions

artículo científico publicado en 2008

The JMGM/MGMS graphics prize

artículo científico publicado en 2010

Topical perspectives

artículo científico publicado en 2010

β-Amyloid and Neprilysin Computational Studies Identify Critical Residues Implicated in Binding Specificity

scientific article published on 31 March 2014

Lista de obras de Jeffry D. Madura

Accelerated molecular dynamics and protein conformational change: a theoretical and practical guide using a membrane embedded model neurotransmitter transporter

An introduction to simulation and visualization of biological systems at multiple scales: a summer training program for interdisciplinary research

Benchmarking docking and scoring protocol for the identification of potential acetylcholinesterase inhibitors

CoMFA 3D-QSAR Analysis of HIV-1 RT Nonnucleoside Inhibitors, TIBO Derivatives Based on Docking Conformation and Alignment

Computational and Experimental Determination of the α-Helix Unfolding Reaction Coordinate†

Conformational Free-Energy Landscapes for a Peptide in Saline Environments ⬇️

Contributors

Design, synthesis, and testing of an 6-O-linked series of benzimidazole based inhibitors of CDK5/p25.

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

Discovery of novel selective serotonin reuptake inhibitors through development of a protein-based pharmacophore.

Discovery of novel-scaffold monoamine transporter ligands via in silico screening with the S1 pocket of the serotonin transporter

Docking of non-nucleoside inhibitors: neotripterifordin and its derivatives to HIV-1 reverse transcriptase

Docking of sulfonamides to carbonic anhydrase II and IV.

Dopamine transporter comparative molecular modeling and binding site prediction using the LeuT(Aa) leucine transporter as a template

Effect of a bound non-nucleoside RT inhibitor on the dynamics of wild-type and mutant HIV-1 reverse transcriptase

Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian Dynamics program

Exploring the Physicochemical Properties of Oxime-Reactivation Therapeutics for Cyclosarin, Sarin, Tabun, and VX Inactivated Acetylcholinesterase

Family 18 chitolectins: comparison of MGP40 and HUMGP39

Global transitions of proteins explored by a multiscale hybrid methodology: application to adenylate kinase

HIV-1 RT nonnucleoside inhibitors and their interaction with RT for antiviral drug development.

Identification of a novel selective serotonin reuptake inhibitor by coupling monoamine transporter-based virtual screening and rational molecular hybridization

Insights from molecular dynamics: the binding site of cocaine in the dopamine transporter and permeation pathways of substrates in the leucine and dopamine transporters.

Interaction of the phospholipid head group with representative quartz and aluminosilicate structures: an ab initio study

Kinetic and docking studies of the interaction of quinones with the quinone reductase active site

Kinetic and mechanistic studies of prolyl oligopeptidase from the hyperthermophile Pyrococcus furiosus

LeuT conformational sampling utilizing accelerated molecular dynamics and principal component analysis

Mechanisms underlying taurine-mediated alterations in membrane function

Molecular dynamics of HIV-1 reverse transcriptase indicates increased flexibility upon DNA binding

Molecular dynamics of leucine and dopamine transporter proteins in a model cell membrane lipid bilayer

Monoamine transporter structure, function, dynamics, and drug discovery: a computational perspective.

New design strategies for antidepressant drugs.

Receptor-Based Discovery of a Plasmalemmal Monoamine Transporter Inhibitor via High Throughput Docking and Pharmacophore Modeling

Receptor-based modeling and 3D-QSAR for a quantitative production of the butyrylcholinesterase inhibitors based on genetic algorithm.

Relative free energy of binding and binding mode calculations of HIV-1 RT inhibitors based on dock-MM-PB/GS

Salt dependence of an alpha-helical peptide folding energy landscapes

Scanning electron microscopy and molecular modeling of inhibition of calcium oxalate monohydrate crystal growth by citrate and phosphocitrate

Sodium perchlorate effects on the helical stability of a mainly alanine peptide

Solubility of simple, nonpolar compounds in TIP4P-Ew

Solution Structural Ensembles of Substrate-Free Cytochrome P450 cam

Structural and dynamic implications of an effector-induced backbone amide cis-trans isomerization in cytochrome P450cam

Structure modeling, ligand binding, and binding affinity calculation (LR-MM-PBSA) of human heparanase for inhibition and drug design

Structure of aqueous sodium perchlorate solutions

The JMGM/MGMS graphics prize

Topical perspectives

β-Amyloid and Neprilysin Computational Studies Identify Critical Residues Implicated in Binding Specificity